logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC01324401

 MMsINC code: MMs00234638
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C20H20N2O2S/c23-18(15-7-3-1-4-8-15)14-22-16-9-12-25-19(16)13-17(22)20(24)21-10-5-2-6-11-21/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=94.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.2378  SlogP: 4.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121316  Sterimol/B1: 2.70326  Sterimol/B2: 3.55206  Sterimol/B3: 3.9484
  Sterimol/B4: 9.87193  Sterimol/L: 14.595 
 
 Surface and Volume Properties
  Accessible surface: 591.756  Positive charged surface: 339.421  Negative charged surface: 252.336  Volume: 334.875
  Hydrophobic surface: 547.002  Hydrophilic surface: 44.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.